[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H34N4O2 — CID 126417275

IUPAC[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCN1CCO[C@@](Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)C1
InChIInChI=1S/C28H34N4O2/c1-31-11-12-34-28(19-31,17-20-5-3-2-4-6-20)27(33)32-24-7-8-25(32)16-21(15-24)13-22-14-23-9-10-29-26(23)30-18-22/h2-6,9-10,14,18,21,24-25H,7-8,11-13,15-17,19H2,1H3,(H,29,30)/t24-,25-,28+/m0/s1
InChIKeyMNMLRSKSPZGMSE-PNIUZAESSA-N
MW458.61 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 126417275) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID126417275
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCN1CCO[C@@](Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)C1
InChIInChI=1S/C28H34N4O2/c1-31-11-12-34-28(19-31,17-20-5-3-2-4-6-20)27(33)32-24-7-8-25(32)16-21(15-24)13-22-14-23-9-10-29-26(23)30-18-22/h2-6,9-10,14,18,21,24-25H,7-8,11-13,15-17,19H2,1H3,(H,29,30)/t24-,25-,28+/m0/s1
InChIKeyMNMLRSKSPZGMSE-PNIUZAESSA-N
XLogP3.82
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 126417275) is [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CN1CCO[C@@](Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)C1.
What is the InChIKey of [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is MNMLRSKSPZGMSE-PNIUZAESSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-31-11-12-34-28(19-31,17-20-5-3-2-4-6-20)27(33)32-24-7-8-25(32)16-21(15-24)13-22-14-23-9-10-29-26(23)30-18-22/h2-6,9-10,14,18,21,24-25H,7-8,11-13,15-17,19H2,1H3,(H,29,30)/t24-,25-,28+/m0/s1.
What are the key properties of [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 126417275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).